This modules implements the dipole moment of the matter system. More...

Detailed Description

This modules implements the dipole moment of the matter system.

Note: currently, this is only implemented for isolated systems. This module can later be extended with proper treatment for periodic systems

Functions/Subroutines
subroutine	dipole_init (this, space)
	initialize the dipole moment More...

subroutine	dipole_end (this)
	finalizer: release memory More...

subroutine	dipole_calculate (this, gr, ions, st)
	Calculate the dipole moment from the ions and the electronic states. More...

real(real64) function, dimension(1:this%dim)	dipole_get (this)
	accedd the dipole moment More...

Function/Subroutine Documentation

subroutine dipole_oct_m::dipole_init	(	class(dipole_t), intent(out)	this,
		class(space_t), intent(in)	space
	)

private

initialize the dipole moment

Set the flag whether the system is periodic and set the moment to zero

Definition at line 142 of file dipole.F90.

subroutine dipole_oct_m::dipole_end ( class(dipole_t), intent(inout) this )

private

finalizer: release memory

Definition at line 155 of file dipole.F90.

subroutine dipole_oct_m::dipole_calculate	(	class(dipole_t), intent(inout)	this,
		class(mesh_t), intent(in)	gr,
		type(ions_t), intent(in)	ions,
		type(states_elec_t), intent(in)	st
	)

private

Calculate the dipole moment from the ions and the electronic states.

Definition at line 164 of file dipole.F90.

real(real64) function, dimension(1:this%dim) dipole_oct_m::dipole_get ( class(dipole_t), intent(in) this )

private

accedd the dipole moment

Definition at line 178 of file dipole.F90.